469 citations
- Heidelberg UniversityDE27 papers
- German Cancer Research CenterDE21 papers
- University Hospital HeidelbergDE9 papers
- Imperial College LondonGB5 papers
- National Center for Tumor DiseasesDE5 papers
- Goethe University FrankfurtDE4 papers
- Heidelberg Institute for Theoretical StudiesDE4 papers
- Radboud University Medical CenterNL4 papers
- Radboud University NijmegenNL4 papers
- Universität HamburgDE4 papers
- University College LondonGB4 papers
- University of BernCH4 papers
4 papers · 1 filter
Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from tauRAMD simulations
Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade
The protein-ligand residence time, tau, influences molecular function in biological networks and has been recognized as an important determinant of drug efficacy. To predict tau, c…
A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories
Daria B. Kokha, Bernd Doser, Stefan Richter +3
The dissociation of ligands from proteins and other biomacromolecules occurs over a wide range of timescales. For most pharmaceutically relevant inhibitors, these timescales are fa…
An Environment for Sustainable Research Software in Germany and Beyond: Current State, Open Challenges, and Call for Action
Hartwig Anzt, Felix Bach, Stephan Druskat +40
Research software has become a central asset in academic research. It optimizes existing and enables new research methods, implements and embeds research knowledge, and constitutes…
Recent progress in molecular simulation methods for drug binding kinetics
Ariane Nunes-Alves, Daria B. Kokh, Rebecca C. Wade
Due to the contribution of drug-target binding kinetics to drug efficacy, there is a high level of interest in developing methods to predict drug-target binding kinetic parameters.…